ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate

C23H35ClO5S2Si — CID 10436654

About ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate (PubChem CID 10436654) has the molecular formula C23H35ClO5S2Si and a molecular weight of 519.20 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate
• PubChem CID: 10436654
• Molecular Formula: C23H35ClO5S2Si
• Molecular Weight: 519.20 g/mol
• Exact Mass: 518.14
• IUPAC Name: ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate
• SMILES: CCOC(=O)C1(C(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1
• InChI: InChI=1S/C23H35ClO5S2Si/c1-8-27-21(26)23(30-14-9-15-31-23)20(28-16(2)25)19(17-10-12-18(24)13-11-17)29-32(6,7)22(3,4)5/h10-13,19-20H,8-9,14-15H2,1-7H3/t19-,20?/m1/s1
• InChIKey: QUHIIOGJGBRQLN-FIWHBWSRSA-N
• XLogP: 6.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.20
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate?

The IUPAC name of ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate (CID 10436654) is ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate.

What is the SMILES notation for ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate?

The canonical SMILES for ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1.

What is the InChIKey of ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate?

The InChIKey is QUHIIOGJGBRQLN-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H35ClO5S2Si/c1-8-27-21(26)23(30-14-9-15-31-23)20(28-16(2)25)19(17-10-12-18(24)13-11-17)29-32(6,7)22(3,4)5/h10-13,19-20H,8-9,14-15H2,1-7H3/t19-,20?/m1/s1.

What are the key properties of ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate?

ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 519.20 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)ethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10436654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).